(4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one

C11H16O2 — CID 156581215

IUPAC(4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one
SMILESC=CC[C@@H]1C(=O)C=C(CCC)[C@H]1O
InChIInChI=1S/C11H16O2/c1-3-5-8-7-10(12)9(6-4-2)11(8)13/h4,7,9,11,13H,2-3,5-6H2,1H3/t9-,11-/m1/s1
InChIKeyDZRLRORLYAUMSE-MWLCHTKSSA-N
MW180.25 g/mol
LogP1.85
Rot. Bonds4

About (4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one

(4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one (PubChem CID 156581215) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one
PubChem CID156581215
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one
SMILESC=CC[C@@H]1C(=O)C=C(CCC)[C@H]1O
InChIInChI=1S/C11H16O2/c1-3-5-8-7-10(12)9(6-4-2)11(8)13/h4,7,9,11,13H,2-3,5-6H2,1H3/t9-,11-/m1/s1
InChIKeyDZRLRORLYAUMSE-MWLCHTKSSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propen-1-yl)-
CID 11083
Cinerolon
CID 5374041
9-Undecen-2-one, 4-hydroxy-3,6,10-trimethyl-
CID 109182
5-Hydroxy-7,11-dimethyldodec-10-en-3-one
CID 111441
Litseaverticillol A
CID 6473812
Litseaverticillol B
CID 6478025
Litseaverticillol C
CID 6478026
Litseaverticillol D
CID 6478027
Litseaverticillol E
CID 6478028
Litseaverticillol H
CID 6478030
Sipharienolone
CID 5473196
Cespitularin F
CID 11120662

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one (CID 156581215) is (4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one is C=CC[C@@H]1C(=O)C=C(CCC)[C@H]1O.
What is the InChIKey of (4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one?
The InChIKey is DZRLRORLYAUMSE-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-5-8-7-10(12)9(6-4-2)11(8)13/h4,7,9,11,13H,2-3,5-6H2,1H3/t9-,11-/m1/s1.
What are the key properties of (4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one?
(4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-5-prop-2-enyl-3-propylcyclopent-2-en-1-one is sourced from PubChem (CID 156581215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).